N-{3-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase ID: 332165
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)c2cc(NC(=O)C)ccc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-3-4-11-24-14-10-22-20(24)17-8-12-25(13-9-17)21(27)18-6-5-7-19(15-18)23-16(2)26/h5-7,10,14-15,17H,3-4,8-9,11-13H2,1-2H3,(H,23,26)
• InChIKey: JJVQCZJIPULZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]phenyl}acetamide
• Synonyms: N-(3-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6493874
• LogD (pH = 7.4): 2.3001611
• Log P: 2.3308206
• Molar Refractivity: 107.7548 cm^3
• Polarizability: 40.212257 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.07
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6